5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 751337
• 分子式: C25H34N2O2
• 平均质量: 394.54966
• 单一同位素质量: 394.26202834
• SMILES: C(=O)(N1C(CC=C)(CC=C)CCC1)C1CN(C(=O)CC1)CCCc1ccccc1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C25H34N2O2/c1-3-15-25(16-4-2)17-9-19-27(25)24(29)22-13-14-23(28)26(20-22)18-8-12-21-10-6-5-7-11-21/h3-7,10-11,22H,1-2,8-9,12-20H2
• InChIKey: SYZVKLYZRMUSPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 5-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1-(3-phenylpropyl)piperidin-2-one
• 别名: 5-[(2,2-diallyl-1-pyrrolidinyl)carbonyl]-1-(3-phenylpropyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9945507
• LogD (pH = 7.4): 3.9945552
• Log P: 3.9945552
• 摩尔折射率: 118.3619 cm^3
• 极化性: 45.80736 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.16
• LOG S: -4.21
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 9